中国物理B ›› 2006, Vol. 15 ›› Issue (1): 224-228.doi: 10.1088/1009-1963/15/1/037

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Molecular dynamics of MgSiO3 perovskite melting

程新路1, 杨向东1, 张红1, 刘子江2, 蔡灵仓3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University,Chengdu 610065, China;Department of Physics, Lanzhou Teachers College, Lanzhou 730070, China; (3)Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, China Academy of Engineering Physics,Mianyang 621900, China
  • 收稿日期:2005-01-12 修回日期:2005-05-08 出版日期:2006-01-20 发布日期:2006-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).

Molecular dynamics of MgSiO3 perovskite melting

Liu Zi-Jiang (刘子江)ab, Cheng Xin-Lu (程新路)a, Yang Xiang-Dong (杨向东)a, Zhang Hong (张红)a, Cai Ling-Cang (蔡灵仓)c   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Physics, Lanzhou Teachers College, Lanzhou 730070, Chinac Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2005-01-12 Revised:2005-05-08 Online:2006-01-20 Published:2006-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).

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摘要： The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.

关键词: melting temperature, molecular dynamics, high pressure

Abstract: The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.

Key words: melting temperature, molecular dynamics, high pressure

中图分类号:  (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

  • 71.15.Pd
62.50.-p (High-pressure effects in solids and liquids) 64.70.D- (Solid-liquid transitions) 91.60.Fe (Equations of state) 91.60.Hg (Phase changes) 65.40.Ba (Heat capacity)